Schembl29441513

Structural Information

Molecular Formula

C₆₁H₈₃N₁₃O₂₁

SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C)O

InChI

InChI=1S/C61H83N13O21/c1-29(51(85)63-30(2)53(87)68-42(24-35-11-8-7-9-12-35)54(88)64-31(3)52(86)67-40(50(62)84)23-36-14-18-38(80)19-15-36)65-59(93)46-13-10-22-74(46)61(95)49(33(5)78)73-60(94)48(32(4)77)72-56(90)43(26-47(82)83)69-57(91)44(27-75)71-58(92)45(28-76)70-55(89)41(66-34(6)79)25-37-16-20-39(81)21-17-37/h7-9,11-12,14-21,29-33,40-46,48-49,75-78,80-81H,10,13,22-28H2,1-6H3,(H2,62,84)(H,63,85)(H,64,88)(H,65,93)(H,66,79)(H,67,86)(H,68,87)(H,69,91)(H,70,89)(H,71,92)(H,72,90)(H,73,94)(H,82,83)/t29-,30-,31-,32+,33+,40-,41-,42-,43-,44-,45-,46-,48-,49-/m0/s1

InChIKey

ZJCUDODOPONAFF-NIEYNJMESA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16134227